ArticleThe journal of physical chemistry letters2024
Singlet-Triplet Inversions in Through-Bond Charge-Transfer States.
Article in The journal of physical chemistry letters, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Azulene as an anomaly in triplet-state engineeringChemical science · 2026Article
- Predicting Inverted Singlet-Triplet Gaps with XYG3-Type Doubly Hybrid Functionals.Precision chemistry · 2026Article
- Donor-Acceptor-Substituted 5-Azaazulenes.The Journal of organic chemistry · 2025Article
- Leveraging the Bias-Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet-Triplet Gap Predictions: A Case for Double-Hybrid DFT.Journal of computational chemistry · 2025Article
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Authors and funding
3 authors.
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No grant is acknowledged in the PubMed record.
Abstract
Molecules where the lowest excited singlet state is lower in energy than the lowest triplet are highly promising for a number of organic materials applications as efficiency limitations stemming from spin statistics are overcome. All molecules known to possess such singlet-triplet inversions exhibit a pattern of spatially alternating but nonoverlapping HOMO and LUMO orbitals, meaning the lowest excited states are of a local character. Here, we demonstrate that derivatives of the bicyclic hydrocarbon calicene exhibit Hund's rule violations in charge-transfer (CT) states between its rings. These CT states can be tuned with substituents, so that the first excited singlet and triplet state are energetically inverted. This provides a conceptual connection between the emerging fields of inverted gap molecules and existing molecular design rules for state-of-the-art thermally activated delayed fluorescence materials.
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